2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid

C17H15NO5 — CID 70306965

IUPAC2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid
SMILESCOc1cc(C=CC(=O)c2ccccc2)ncc1OCC(=O)O
InChIInChI=1S/C17H15NO5/c1-22-15-9-13(18-10-16(15)23-11-17(20)21)7-8-14(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyGCOICSPWCLDPHK-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.45
Rot. Bonds7

About 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid

2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid (PubChem CID 70306965) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid
PubChem CID70306965
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid
SMILESCOc1cc(C=CC(=O)c2ccccc2)ncc1OCC(=O)O
InChIInChI=1S/C17H15NO5/c1-22-15-9-13(18-10-16(15)23-11-17(20)21)7-8-14(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyGCOICSPWCLDPHK-UHFFFAOYSA-N
XLogP2.45
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;(E)-3-(4,5-dimethoxy-2-pyridinyl)prop-2-enoic acid;methanol
CID 54430354

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid (CID 70306965) is 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid is COc1cc(C=CC(=O)c2ccccc2)ncc1OCC(=O)O.
What is the InChIKey of 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid?
The InChIKey is GCOICSPWCLDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-15-9-13(18-10-16(15)23-11-17(20)21)7-8-14(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid?
2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid has a molecular weight of 313.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-6-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 70306965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).